Wyniki wyszukiwania - BazTech

Ograniczanie wyników

Znaleziono wyników: 1

Liczba wyników na stronie

Wyniki wyszukiwania

Wyszukiwano:
w słowach kluczowych: Hellmann-Feynman

Sortuj według:

Ogranicz wyniki do:

Obtaining ionic forces by the total-energy tight-binding method

Dziedzic J.

TASK Quarterly : scientific bulletin of Academic Computer Centre in Gdansk

2007

Vol. 11, No 3

285-294

Applying a non-orthogonal tight-binding method to calculate ionic forces in a molecular-dynamics simulation vastly improves the transferability the model's transferability to different environments, compared with the tradi-tional empirical potential-driven molecular-dynamics. In this paper we present the details of computing derivatives of Hamiltonian and overlap matrix elements appearing in the Hellmann-Feynman expression for ionic forces in the NRL-TB model of tight-binding. The presented expressions are validated with the results obtained using a tight-binding-driven molecular-dynamics program.